cyflufenamid_CONF271_water

Title:	cyflufenamid_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402169
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF271_water
F	1.983553	1.368686	1.749585
F	2.633176	-2.146159	-2.957573
F	1.611635	-3.014948	-1.283175
F	0.758238	-1.324830	-2.303936
F	4.639439	1.615819	1.567883
O	-1.250398	-1.286485	1.154185
O	1.031840	2.004894	-1.365390
N	0.093251	-1.326794	0.908491
N	-0.376871	0.697351	-0.151787
C	-3.139623	-2.325675	2.087467
C	-4.217113	-2.196109	1.053005
C	-4.127639	-3.434167	1.887900
C	-1.727435	-2.536327	1.647052
C	0.479745	-0.303914	0.251326
C	1.939197	-0.196796	0.014410
C	2.640418	-0.921819	-0.949086
C	2.644125	0.651658	0.842070
C	-0.082484	1.771406	-0.939264
C	-1.259087	2.659259	-1.290496
C	4.018215	-0.788562	-1.049698
C	1.912137	-1.852212	-1.873557
C	-2.510325	2.464115	-0.483399
C	4.014783	0.783401	0.739789
C	4.711588	0.062348	-0.203190
C	-3.497569	1.576310	-0.905762
C	-2.689356	3.145996	0.718655
C	-4.640503	1.373608	-0.143613
C	-3.832847	2.948544	1.479204
C	-4.811314	2.061032	1.049893
H	-3.257404	-1.731216	2.987155
H	-3.930613	-2.262172	0.010220
H	-5.022993	-1.501104	1.250570
H	-3.779651	-4.343333	1.413160
H	-4.871270	-3.590419	2.658039
H	-1.675634	-3.292135	0.856278
H	-1.100691	-2.870296	2.478641
H	-1.339054	0.588011	0.141694
H	-1.460107	2.481920	-2.351087
H	-0.905704	3.688870	-1.213879
H	4.577598	-1.344500	-1.787626
H	5.785379	0.165655	-0.280872
H	-3.370742	1.040688	-1.839097
H	-1.928522	3.838394	1.059176
H	-5.399604	0.682547	-0.486222
H	-3.960919	3.489274	2.407962
H	-5.703182	1.907439	1.643469

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.331941
F2	C21	1.334688
F3	C21	1.338211
F4	C21	1.339717
F5	C23	1.329983
O6	N8	1.366522
O6	C13	1.425688
O7	C18	1.215655
N8	C14	1.275746
N9	C18	1.363957
N9	C14	1.377978
N9	H37	1.011871
C10	H30	1.084755
C10	C13	1.494194
C10	C12	1.498251
C10	C11	1.499294
C11	H31	1.083442
C11	H32	1.082362
C11	C12	1.495942
C12	H33	1.083077
C12	H34	1.081904
C13	H35	1.095104
C13	H36	1.093565
C14	C15	1.482432
C15	C17	1.379064
C15	C16	1.394881
C16	C20	1.387878
C16	C21	1.500224
C17	C23	1.380768
C18	C19	1.515269
C19	H39	1.091260
C19	H38	1.093943
C19	C22	1.501693
C20	H40	1.080053
C20	C24	1.386142
C22	C26	1.393538
C22	C25	1.393284
C23	C24	1.376468
C24	H41	1.081542
C25	H42	1.083554
C25	C27	1.388617
C26	H43	1.083623
C26	C28	1.387441
C27	H44	1.082211
C27	C29	1.387871
C28	H45	1.082304
C28	C29	1.389022
C29	H46	1.082290

Solvation input


CPCM Dielectric	-0.03458351Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.66043592	Eh
Nuclear Repulsion	2925.07767574	Eh
Electronic Energy	-4456.73811166	Eh
One Electron Energy	-7920.41662285	Eh
Two Electron Energy	3463.67851119	Eh
Potential Energy	-3057.45283836	Eh
Kinetic Energy	1525.79240245	Eh
Virial Ratio	2.00384589
Dispersion correction	-0.024111297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.96271	44.54199	-1.42072
y	0.59590	-0.77649	-0.18059
z	11.32597	-11.02185	0.30412
μ [Debye]			3.72140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66043592	Eh
Final Single Point Energy	-1531.68454722
CPCM Dielectric	-0.03458351	Eh
Nuclear Repulsion	2925.07767574	Eh
Dispersion correction	-0.024111297	Eh

Report data

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